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SBDDにおける薬物候補分子の活性(蛋白質結合親和力)予測法の開発

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SBDDにおける薬物候補分子の活性(蛋白質結合親和力)予測法の開発

Material type
文書・図像類
Author
仲西, 功ほか
Publisher
近畿大学
Publication date
2008-01-01
Material Format
Digital
Capacity, size, etc.
-
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研究種目：基盤研究（C）; 研究期間：2006～2008; 課題番号：18590096; 研究分野：医歯薬学; 科研費の分科・細目：薬学・創薬化学Research Paperapplication/pdf

Related materials as well as pre- and post-revision versions

http://rns.nii.ac.jp/nr/1000010362576

http://rns.nii.ac.jp/nr/1000030132723

Detailed bibliographic record

Summary, etc.：

フラグメント分子軌道（FMO）法による相互作用エネルギーを用いた薬物活性予測法の開発を行った。水和エネルギーにPCM法用いたFMO/PCM法は、パラメータを用いないab initioな活性（結合自由エネルギー）予測法にもかかわらず、実験値のオーダーの再現性には非常に優れていた。今後、分子運動やエント...

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Digital

Material Type
文書・図像類
Title
SBDDにおける薬物候補分子の活性(蛋白質結合親和力)予測法の開発
Author/Editor
仲西, 功
北浦, 和夫
Author Heading
仲西, 功
北浦, 和夫
Publication, Distribution, etc.
近畿大学
Publication Date
2008-01-01
Publication Date (W3CDTF)
2008-01-01
Alternative Title
Development of the prediction method of ligand binding affinity in SBDD
Periodical title
科学研究費補助金研究成果報告書 (2008. )
Pages
1-6